2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide

C21H23FN6O — CID 57472000

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cc(F)ccc2c1
InChIInChI=1S/C21H23FN6O/c22-14-7-5-13-10-15(8-6-12(13)9-14)26-20-16(19(24)29)11-25-21(28-20)27-18-4-2-1-3-17(18)23/h5-11,17-18H,1-4,23H2,(H2,24,29)(H2,25,26,27,28)/t17-,18+/m0/s1
InChIKeyXHNAPZFAVXKIBJ-ZWKOTPCHSA-N
MW394.45 g/mol
LogP3.29
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide (PubChem CID 57472000) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
PubChem CID57472000
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cc(F)ccc2c1
InChIInChI=1S/C21H23FN6O/c22-14-7-5-13-10-15(8-6-12(13)9-14)26-20-16(19(24)29)11-25-21(28-20)27-18-4-2-1-3-17(18)23/h5-11,17-18H,1-4,23H2,(H2,24,29)(H2,25,26,27,28)/t17-,18+/m0/s1
InChIKeyXHNAPZFAVXKIBJ-ZWKOTPCHSA-N
XLogP3.29
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide (CID 57472000) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cc(F)ccc2c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is XHNAPZFAVXKIBJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-14-7-5-13-10-15(8-6-12(13)9-14)26-20-16(19(24)29)11-25-21(28-20)27-18-4-2-1-3-17(18)23/h5-11,17-18H,1-4,23H2,(H2,24,29)(H2,25,26,27,28)/t17-,18+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).